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Compound Detail

CHEMBL221206

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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221206
Phase Preclinical
Structure Type MOL
InChI Key AVTOZWUEVSSUNP-KSVNGYGVSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
-0.44
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N6O5
MW 424.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.10

Activity Summary

Ki 7 meas. best 8.72
EC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.72 8.72 1.9 3
Adenosine receptor A3
CHEMBL256
 EC50 6.92 6.92 120.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.04 5.04 9140.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 4.79 4.79 16300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.9 nM 8.72 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 17309246
Adenosine receptor A3 Ki = 1.9 nM 8.72 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 19839592
Adenosine receptor A3 Ki = 1.905 nM 8.72 Binding affinity to human adenosine A3 receptor 20943397
Adenosine receptor A3 EC50 = 120.0 nM 6.92 Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cel... 19839592
Adenosine receptor A1 Ki = 9140.0 nM 5.04 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 17309246
Adenosine receptor A1 Ki = 9140.0 nM 5.04 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 19839592
Adenosine receptor A2a Ki = 16300.0 nM 4.79 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 17309246
Adenosine receptor A2a Ki = 16300.0 nM 4.79 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 19839592

Literature References

PubMed DOI Target Context # Activities
19839592 10.1021/jm900754g Adenosine receptor A3 4
17309246 10.1021/jm060963u Adenosine receptor A3 2
17309246 10.1021/jm060963u Adenosine receptor A2a 1
17309246 10.1021/jm060963u Adenosine receptor A1 1
17309246 10.1021/jm060963u Adenosine receptors; A1 & A3 1
17309246 10.1021/jm060963u Adenosine receptors; A2a & A3 1
19839592 10.1021/jm900754g Adenosine receptor A1 1
19839592 10.1021/jm900754g Adenosine receptor A2a 1
19839592 10.1021/jm900754g Adenosine receptors; A1 & A3 1
19839592 10.1021/jm900754g Unchecked 1
20943397 10.1016/j.bmc.2010.09.038 Adenosine receptors; A1 & A3 1
20943397 10.1016/j.bmc.2010.09.038 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine